LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-584-g3e8807bee0-modified)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

read_data data.ethanol
Reading data file ...
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 1 by 1 MPI processor grid
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0.5     
  special bond factors coul:  0        0        0.5     
     5 = max # of 1-2 neighbors
     6 = max # of 1-3 neighbors
    10 = max # of 1-4 neighbors
    11 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.021 seconds


pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES


neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
Finding SHAKE clusters ...
     250 = # of size 2 clusters
     250 = # of size 3 clusters
     250 = # of size 4 clusters
       0 = # of frozen angles
  find clusters CPU = 0.000 seconds

comm_modify vel yes
compute cTEMP_ATOM gATOMS temp
compute cTEMP all temp/drude

fix fDTDIR all drude/transform/direct
fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
fix_modify fNPT temp cTEMP_ATOM press thermo_press
WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1402)
fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 1 100.0
fix fDTINV all drude/transform/inverse

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.37973843
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.028997858
  estimated relative force accuracy = 8.7326188e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 50653 27000
Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 22.99 | 22.99 | 22.99 Mbytes
   Step          CPU           TotEng         KinEng          Temp          PotEng         E_bond        E_angle        E_dihed        E_impro         E_vdwl         E_coul         E_long         Press          Volume       c_cTEMP[1]     c_cTEMP[2]  
         0   0              13868.827      2013.3852      270.28772      11855.442      3145.896       51.880809      0.00019113234  0              8481.5109      514734.14     -514557.98      170210.19      22094.109      381.62759      10.134301    
        20   0.28233857     11385.332      5995.2701      804.83749      5390.0619      2039.7548      2312.5483      131.69645      0              1710.4044      514098.33     -514902.67      75870.37       22408.174      975.27564      406.07535    
        40   0.59644028     9812.6126      6009.2513      806.7144       3803.3613      1442.3606      1826.1681      275.19441      0              1288.435       513934.96     -514963.76      48679.234      22979.866      1057.0328      221.56241    
        60   0.89290996     8858.2093      5779.7075      775.8992       3078.5018      1190.9057      1938.6482      328.68425      0              619.45253      513970.96     -514970.15      39714.034      23440.629      1050.9223      133.14399    
        80   1.2002889      8116.0661      5998.0483      805.21045      2118.0178      901.86717      1587.5902      325.40958      0              288.47174      513957.39     -514942.71      37592.693      23834.405      1111.6743      89.054412    
       100   1.4879017      7496.5357      5770.5384      774.66828      1725.9974      829.66106      1420.7105      325.4059       0              62.450594      514051.57     -514963.8       27297.628      24225.399      1080.2984      60.498352    
       120   1.7838199      6986.87        5397.1279      724.53964      1589.7421      678.27062      1535.5373      325.88862      0             -9.5677858      514027.01     -514967.4       21723.934      24577.608      1016.336       42.715459    
       140   2.0705979      6549.2724      5126.8214      688.25224      1422.451       724.96842      1477.7971      315.12629      0             -99.388258      513960.55     -514956.6       19749.789      24876.371      969.54832      30.977045    
       160   2.3451542      6131.5774      5000.6214      671.31047      1130.956       703.26797      1302.1422      314.94576      0             -258.3982       514042.25     -514973.25      23052.67       25141.969      948.76488      23.021753    
       180   2.6174881      5750.2137      4701.106       631.10189      1049.1077      674.95995      1301.4446      310.05051      0             -326.66515      514044.22     -514954.9       14228.24       25399.314      893.78973      17.322149    
       200   2.8962528      5429.819       4392.7423      589.70549      1037.0766      612.01097      1296.2988      303.15732      0             -300.34602      514093.65     -514967.7       10836.958      25622.091      836.2004       13.764435    
       220   3.1640597      5134.0433      4290.9388      576.03884      843.10448      572.53104      1261.8237      290.00132      0             -383.68117      514078.25     -514975.82      12511.689      25813.42       817.8243       11.104691    
       240   3.4302832      4850.5698      4120.6136      553.17345      729.95627      553.80478      1263.6531      278.91679      0             -487.74096      514091.25     -514969.93      10893.202      25995.322      785.91988      9.3608929    
       260   3.6963461      4584.1531      3911.1462      525.05342      673.00687      541.56721      1175.2169      273.424        0             -475.19503      514139.58     -514981.58      8087.7365      26168.079      746.57664      7.4658489    
       280   3.9642288      4349.3763      3692.3947      495.68703      656.98165      598.81583      1148.1319      278.8857       0             -444.05271      514045.33     -514970.13      5126.4922      26322.146      705.06488      6.4778022    
       300   4.2298741      4129.0371      3579.5971      480.54447      549.44004      584.07899      1089.4993      267.72724      0             -456.82928      514043.5      -514978.54      8352.8946      26455.899      683.96115      5.2648191    
       320   4.4759396      3913.8991      3456.9815      464.08389      456.91767      556.33356      1103.3845      263.96656      0             -485.53432      514000.24     -514981.48      9119.4627      26591.892      660.75337      4.5696563    
       340   4.737445       3712.8416      3258.4893      437.43722      454.35231      533.76174      1069.0629      271.86291      0             -454.52651      514001.96     -514967.77      7189.2111      26735.843      622.99644      3.882482     
       360   5.0054451      3533.504       3024.2019      405.98522      509.30209      522.53696      1104.3272      276.33849      0             -456.04802      514036.52     -514974.37      4556.7743      26875.658      578.33083      3.3041317    
       380   5.2617068      3367.2972      2971.4628      398.90524      395.8344       508.31686      1059.2488      257.83572      0             -499.69518      514032.46     -514962.33      5646.6058      27001.05       568.42324      2.8313573    
       400   5.5043779      3204.9827      2874.6381      385.90697      330.34455      543.89942      1018.928       231.10759      0             -519.33902      514028.71     -514972.96      7249.5999      27122.862      549.96746      2.5846232    
       420   5.7579554      3050.7585      2777.038       372.8046       273.72047      517.46369      953.01084      226.2758       0             -505.61868      514056.56     -514973.97      4025.6265      27249.233      531.36348      2.3368048    
       440   6.0075933      2916.2758      2641.0094      354.54339      275.26643      507.06431      984.02296      235.90491      0             -534.62176      514059.01     -514976.11      1707.6005      27363.073      505.39822      2.0760472    
       460   6.2550525      2787.4734      2610.1842      350.40525      177.28918      485.74141      933.4147       234.97744      0             -560.61503      514069.22     -514985.45      3398.6842      27456.918      499.60221      1.8117906    
       480   6.5070837      2662.4006      2514.1857      337.51788      148.2149       464.62102      928.38436      239.50835      0             -570.32651      514070.42     -514984.4       5085.4377      27546.349      481.27145      1.6428676    
       500   6.7423125      2540.4521      2433.1579      326.64028      107.29423      472.9536       888.80422      239.1142       0             -565.63421      514058.1      -514986.04      3141.7503      27642.033      465.80433      1.4886167    
       520   6.9943425      2432.1265      2374.4475      318.75868      57.678981      460.05136      838.62561      229.33623      0             -579.15788      514094.38     -514985.56      473.48789      27731.235      454.59666      1.3783859    
       540   7.2429776      2328.7609      2274.9691      305.40416      53.791744      472.81507      875.75606      220.74032      0             -604.09366      514075.69     -514987.11      2627.4091      27803.206      435.54053      1.3454149    
       560   7.4881149      2228.5975      2278.7851      305.91643     -50.187536      455.62244      820.95884      215.42145      0             -604.73089      514051.55     -514989.01      3780.761       27873.931      436.36259      1.1341742    
       580   7.7218262      2134.3514      2129.0897      285.82052      5.2616583      481.03243      836.71532      219.11199      0             -563.25532      514017.87     -514986.21      1359.3801      27949.82       407.67308      1.1167965    
       600   7.970204       2048.3245      2104.825       282.56309     -56.500433      486.49633      796.93697      224.16598      0             -575.06568      514001.49     -514990.52     -93.260227      28016.679      403.0559       1.0364368    
       620   8.2138714      1967.1382      2050.6442      275.28957     -83.505999      477.47548      786.44151      221.69163      0             -569.84641      513997.25     -514996.52      1839.7125      28069          392.6756       1.0217965    
       640   8.4464179      1887.6973      1982.0127      266.07611     -94.315359      482.28234      801.77881      220.25592      0             -556.76454      513953.01     -514994.88      3843.6886      28122.317      379.55918      0.92750898   
       660   8.6911365      1812.5307      1957.9306      262.84319     -145.39985      497.51411      750.44415      215.81623      0             -555.55902      513940        -514993.62      1185.9897      28186.517      374.964        0.87751427   
       680   8.9291503      1744.3         1910.6108      256.49073     -166.31082      496.72087      725.44995      211.25786      0             -554.6505       513945.26     -514990.35      101.64496      28245.363      365.92578      0.80028523   
       700   9.1716193      1677.6809      1914.4925      257.01183     -236.81161      490.48904      719.07139      203.68238      0             -569.82317      513908.94     -514989.17      2219.4418      28294.329      366.69566      0.7402091    
       720   9.4152893      1611.8232      1858.8392      249.54063     -247.01599      500.45147      728.05201      192.78233      0             -551.8831       513872.59     -514989.01      3029.4101      28347.803      356.02563      0.74291798   
       740   9.6517142      1549.8272      1789.3612      240.21353     -239.53407      497.413        737.43537      179.1745       0             -548.10764      513881.35     -514986.8       705.06112      28409.236      342.72237      0.70595686   
       760   9.89999        1493.1649      1798.6356      241.45857     -305.47067      503.34697      708.87372      171.09534      0             -559.50233      513862.37     -514991.65     -780.65728      28463.034      344.51524      0.67103686   
       780   10.140575      1437.1772      1826.2685      245.16816     -389.0913       511.88583      661.07854      171.25559      0             -556.75601      513814.82     -514991.38      1284.1925      28502.853      349.80807      0.68146028   
       800   10.374086      1382.8064      1735.164       232.93781     -352.35759      516.44825      698.54822      174.28727      0             -553.50027      513800.47     -514988.61      1755.724       28542.978      332.34941      0.66681617   
       820   10.614037      1332.2488      1689.4478      226.80061     -357.19903      511.23049      687.47736      174.47752      0             -551.21686      513810.69     -514989.86     -153.09621      28586.233      323.61608      0.59545333   
       840   10.848047      1285.8192      1685.3473      226.25014     -399.52813      508.6745       663.09929      168.35287      0             -558.197        513806.29     -514987.75     -626.98819      28620.874      322.82796      0.60021944   
       860   11.089943      1240.0836      1707.4281      229.21438     -467.34448      496.37451      658.59607      165.59918      0             -572.70359      513772.54     -514987.75      816.8002       28645.727      327.05683      0.60969397   
       880   11.317805      1195.4302      1675.0336      224.86558     -479.60344      498.75435      649.51225      167.09329      0             -556.08807      513744.06     -514982.93      1183.8594      28671.388      320.86438      0.56853843   
       900   11.557976      1153.3459      1642.6359      220.51633     -489.29001      504.05589      643.9488       176.31689      0             -554.70502      513726.56     -514985.46     -470.38917      28699.427      314.65343      0.56905578   
       920   11.789713      1114.3025      1610.2699      216.17134     -495.96735      519.07054      629.76972      179.19381      0             -546.65025      513712.24     -514989.59     -1306.3986      28719.416      308.44089      0.587484     
       940   12.030357      1076.599       1614.5285      216.74304     -537.92948      514.26158      623.8984       175.91746      0             -550.71139      513685.94     -514987.23      322.55201      28728.117      309.28023      0.53394433   
       960   12.25933       1040.9366      1606.1941      215.62418     -565.25755      517.13929      603.37127      173.71691      0             -544.54834      513674.88     -514989.81      759.85313      28737.093      307.66344      0.57841855   
       980   12.503225      1006.8548      1568.401       210.55063     -561.54614      517.63333      629.47286      171.88843      0             -543.48583      513651.24     -514988.3      -1223.717       28748.222      300.42687      0.55866491   
      1000   12.731544      974.92991      1576.4179      211.62686     -601.48797      509.77987      599.85284      158.58032      0             -554.35209      513676.63     -514991.98     -1352.0632      28749.778      301.96398      0.55807936   
      1020   12.974933      943.82006      1576.9071      211.69254     -633.08709      508.87487      612.00015      150.37587      0             -568.20027      513657.13     -514993.26     -162.61736      28741.832      302.05339      0.56831103   
      1040   13.208216      913.47611      1595.1799      214.14558     -681.70378      495.06511      571.29685      158.75803      0             -588.77389      513675.04     -514993.09      487.474        28733.96       305.56663      0.54426556   
      1060   13.433436      884.50241      1551.9744      208.34543     -667.47196      508.17967      592.31008      161.48515      0             -595.66443      513660.05     -514993.84     -2143.0462      28728.217      297.26225      0.59507853   
      1080   13.668648      857.04126      1543.8968      207.26105     -686.8555       511.82537      575.78635      167.45468      0             -574.261        513618.99     -514986.65     -1735.5839      28709.598      295.71726      0.5868916    
      1100   13.89769       831.98172      1480.8012      198.79076     -648.81947      514.96684      607.6769       170.48559      0             -565.17947      513608.33     -514985.1       120.87354      28681.913      283.60505      0.62569217   
      1120   14.136701      808.8304       1521.6947      204.28053     -712.86433      517.46476      560.36666      166.97957      0             -560.70368      513585.12     -514982.09     -319.25134      28657.641      291.44178      0.63190979   
      1140   14.361701      787.1099       1481.4802      198.88192     -694.37031      524.20305      581.83791      164.54262      0             -550.22904      513568.54     -514983.26     -1879.3771      28633.781      283.73451      0.62736102   
      1160   14.598259      766.86119      1507.7172      202.40411     -740.85601      512.62288      586.65451      155.03093      0             -536.3061       513524.01     -514982.87     -1858.2664      28600.318      288.74229      0.67849807   
      1180   14.831573      749.06743      1516.0552      203.52346     -766.98781      532.93156      570.83928      142.75664      0             -518.25744      513486.78     -514982.04      920.21796      28560.388      290.32055      0.72552556   
      1200   15.067032      733.13798      1506.3806      202.22469     -773.24267      523.13771      587.97447      140.35709      0             -517.69052      513475.02     -514982.04      5.0519048      28530.345      288.45891      0.7418603    
      1220   15.304124      717.78392      1480.3654      198.73226     -762.5815       558.53484      565.19509      150.50347      0             -501.54425      513445.53     -514980.8      -1299.3895      28504.274      283.4714       0.74262048   
      1240   15.53348       704.38313      1476.0573      198.15391     -771.67413      565.07413      561.9265       165.1822       0             -467.83271      513383.22     -514979.24      90.718447      28474.269      282.62791      0.78371901   
      1260   15.770179      693.5834       1483.1709      199.10889     -789.58751      577.4853       566.37167      167.52802      0             -459.38306      513339.82     -514981.41      1120.3063      28448.975      283.97746      0.81673248   
      1280   16.002133      684.57641      1475.1817      198.03637     -790.60527      576.8894       584.85904      162.88965      0             -450.14381      513314.43     -514979.53      495.93543      28434.357      282.43209      0.84897453   
      1300   16.241814      676.93607      1474.7037      197.9722      -797.76762      585.90833      579.88523      147.94445      0             -422.74481      513288.91     -514977.67     -641.33749      28424.921      282.30677      0.9275772    
      1320   16.470371      670.79528      1476.3109      198.18797     -805.51565      574.75163      592.89661      144.12279      0             -423.70661      513281.69     -514975.27      101.03164      28413.414      282.6137       0.93033581   
      1340   16.709288      666.30624      1501.8835      201.62096     -835.57721      583.50842      576.59314      151.48997      0             -432.16362      513259.84     -514974.85      1124.8094      28404.445      287.49978      0.96822376   
      1360   16.942955      663.09992      1532.4707      205.72716     -869.3708       582.12198      555.77043      161.43939      0             -451.70513      513261.11     -514978.1       164.98524      28403.407      293.33463      1.0354121    
      1380   17.181828      661.12729      1490.8904      200.14519     -829.76309      584.07793      581.17808      163.33315      0             -443.08369      513262.73     -514978        -453.29146      28403.945      285.3309       1.1116728    
      1400   17.40861       660.10613      1512.3287      203.02318     -852.22254      574.53995      577.2827       146.84456      0             -429.33737      513257.38     -514978.93      243.74135      28401.981      289.43987      1.1135345    
      1420   17.646486      660.18648      1494.612       200.6448      -834.42551      582.68156      592.76192      137.3534       0             -438.39901      513272.32     -514981.14      962.98095      28402.096      286.03063      1.1436545    
      1440   17.882319      661.1223       1521.7929      204.29371     -860.67059      570.91229      585.75083      139.97365      0             -443.65816      513273.08     -514986.73      601.70651      28408.666      291.21496      1.205059     
      1460   18.120406      663.0355       1532.5965      205.74405     -869.56103      577.57187      561.01124      150.28175      0             -457.74055      513291.63     -514992.32     -768.10793      28417.951      293.2537       1.2805472    
      1480   18.348135      665.61177      1533.8382      205.91073     -868.22642      578.75808      566.91254      163.34266      0             -477.82569      513294.08     -514993.5      -715.54477      28421.357      293.48722      1.2910606    
      1500   18.579859      668.92898      1527.3099      205.03435     -858.38096      567.45876      590.21548      164.54093      0             -496.11178      513305.06     -514989.55      195.43048      28419.813      292.22446      1.3173719    
      1520   18.820923      673.01339      1558.049       209.16092     -885.03559      554.43792      563.49892      162.10802      0             -492.06448      513315.64     -514988.66      121.80372      28419.209      298.09865      1.3606746    
      1540   19.049089      677.78913      1535.598       206.14698     -857.80882      553.94018      585.06931      161.01584      0             -477.84853      513307.75     -514987.74     -630.16999      28418.988      293.78624      1.3804941    
      1560   19.292379      682.93104      1538.4623      206.5315      -855.53126      558.40512      588.47765      154.79126      0             -491.80456      513322.78     -514988.18     -727.39919      28414.375      294.33237      1.3874313    
      1580   19.521166      688.40169      1537.6176      206.41811     -849.21596      569.1249       593.55882      160.63182      0             -508.08979      513325.08     -514989.52      451.9172       28405.904      294.16136      1.4086427    
      1600   19.759503      694.35336      1556.2961      208.9256      -861.94273      572.789        572.4793       168.48462      0             -501.21558      513317.39     -514991.87     -167.94394      28400.376      297.74866      1.3932353    
      1620   19.993206      700.52601      1549.1659      207.96841     -848.63991      571.70756      588.15802      176.55315      0             -495.75647      513303.04     -514992.34     -1254.6562      28393.821      296.364        1.4347476    
      1640   20.232281      706.783        1585.2141      212.80772     -878.43113      578.42439      579.8097       175.31226      0             -501.04212      513280.58     -514991.52     -675.54138      28379.746      303.27208      1.4404718    
      1660   20.461313      713.15785      1586.5804      212.99114     -873.42258      586.97714      596.01149      171.66626      0             -496.43064      513261.43     -514993.08      496.12943      28362.685      303.54497      1.4148686    
      1680   20.701676      719.01904      1609.9252      216.12507     -890.90618      592.25488      593.55085      165.18972      0             -467.23175      513212.48     -514987.15      49.757249      28350.295      308.02867      1.3951642    
      1700   20.937434      723.90878      1600.5517      214.86672     -876.64291      617.63621      602.39317      165.45173      0             -438.58037      513164.81     -514988.35     -1192.8093      28338.841      306.22637      1.4077018    
      1720   21.177988      728.27078      1588.4117      213.23698     -860.14091      624.46273      614.18899      175.28363      0             -399.00433      513113.71     -514988.78      435.51179      28322.079      303.91781      1.3640379    
      1740   21.407826      732.46422      1586.3033      212.95394     -853.83909      641.80469      622.28887      181.59748      0             -389.00138      513079.18     -514989.71      1486.4659      28309.964      303.49982      1.3962584    
      1760   21.641642      735.70116      1648.5813      221.31447     -912.88011      621.08942      597.59559      178.52958      0             -386.94739      513067.47     -514990.62      995.47818      28309.15       315.46687      1.3304297    
      1780   21.885783      737.60768      1604.0825      215.34071     -866.47479      650.84794      624.17495      173.57273      0             -389.02372      513062.98     -514989.03     -389.90926      28314.742      306.92467      1.3576716    
      1800   22.115645      738.47055      1636.998       219.75946     -898.52743      628.23273      612.29047      164.76899      0             -395.38399      513083.19     -514991.62      827.4829       28318.812      313.25597      1.307935     
      1820   22.361379      737.92637      1616.7435      217.0404      -878.81716      645.00378      606.32231      167.48467      0             -390.57005      513083.05     -514990.11      1852.2003      28328.674      309.41403      1.2125246    
      1840   22.590798      736.27783      1635.1496      219.51133     -898.87177      613.59064      612.65223      178.05806      0             -394.97016      513082.07     -514990.27      294.08264      28349.401      312.96123      1.1688705    
      1860   22.835822      733.59068      1611.1704      216.29223     -877.57976      645.64815      624.27957      176.98946      0             -393.37393      513064.7      -514995.82     -480.58741      28370.723      308.36918      1.1576441    
      1880   23.071584      730.14935      1608.9467      215.99371     -878.79734      625.02582      623.58725      174.09715      0             -406.82662      513101.75     -514996.43      210.87724      28387.256      307.97503      1.0826139    
      1900   23.301451      725.60156      1581.7875      212.3477      -856.1859       629.47721      639.17879      172.11515      0             -415.11317      513111.09     -514992.93      1294           28404.193      302.75404      1.116466     
      1920   23.542537      720.4314       1618.5303      217.28026     -898.09889      615.93606      616.55527      166.31496      0             -426.04063      513122.37     -514993.23      422.06725      28427.567      309.82747      1.0470698    
      1940   23.774503      714.4525       1586.4314      212.97113     -871.97888      633.85355      625.17758      162.57199      0             -414.18929      513114.51     -514993.91     -250.50901      28451.789      303.65978      1.0803208    
      1960   24.018278      707.67212      1625.7404      218.24818     -918.06823      617.64652      609.44483      159.61209      0             -422.71524      513115.35     -514997.41      638.05171      28473.002      311.22938      1.0010411    
      1980   24.257721      699.81304      1624.9556      218.14282     -925.14252      635.79009      607.17142      160.3056       0             -422.98566      513093.46     -514998.89      1029.1982      28496.58       311.0932       0.96776258   
      2000   24.486974      691.10605      1607.7426      215.83207     -916.63657      632.21351      580.97789      174.31753      0             -413.41934      513107.17     -514997.9       36.421412      28524.679      307.8077       0.93446667   
Loop time of 24.487 on 1 procs for 2000 steps with 3000 atoms

Performance: 3.528 ns/day, 6.802 hours/ns, 81.676 timesteps/s, 245.028 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.333     | 15.333     | 15.333     |   0.0 | 62.62
Bond    | 0.98114    | 0.98114    | 0.98114    |   0.0 |  4.01
Kspace  | 3.0646     | 3.0646     | 3.0646     |   0.0 | 12.52
Neigh   | 0.76625    | 0.76625    | 0.76625    |   0.0 |  3.13
Comm    | 0.094949   | 0.094949   | 0.094949   |   0.0 |  0.39
Output  | 0.0042127  | 0.0042127  | 0.0042127  |   0.0 |  0.02
Modify  | 4.2255     | 4.2255     | 4.2255     |   0.0 | 17.26
Other   |            | 0.01733    |            |       |  0.07

Nlocal:           3000 ave        3000 max        3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10424 ave       10424 max       10424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         661509 ave      661509 max      661509 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661509
Ave neighs/atom = 220.503
Ave special neighs/atom = 10.5
Neighbor list builds = 64
Dangerous builds = 0
Total wall time: 0:00:24
